24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

C27H33FN6O2 — CID 163491581

IUPAC24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
SMILESCN1CCNCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(C4CCC4)cc1n3n2
InChIInChI=1S/C27H33FN6O2/c1-32-13-10-29-11-14-36-24-9-8-19(28)15-20(24)27(35)33-12-3-2-7-23(33)22-16-25-30-21(18-5-4-6-18)17-26(32)34(25)31-22/h8-9,15-18,23,29H,2-7,10-14H2,1H3
InChIKeyCNCGWNUREDZLMK-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.92
Rot. Bonds1

About 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one

24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (PubChem CID 163491581) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.

Molecular Properties

Compound Name24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
PubChem CID163491581
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Name24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
SMILESCN1CCNCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(C4CCC4)cc1n3n2
InChIInChI=1S/C27H33FN6O2/c1-32-13-10-29-11-14-36-24-9-8-19(28)15-20(24)27(35)33-12-3-2-7-23(33)22-16-25-30-21(18-5-4-6-18)17-26(32)34(25)31-22/h8-9,15-18,23,29H,2-7,10-14H2,1H3
InChIKeyCNCGWNUREDZLMK-UHFFFAOYSA-N
XLogP3.92
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one with MolForge

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Related Compounds

24-(cyclopropylamino)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 167383146
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 162645747
24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 167383061
(2S)-24-[3-(dimethylamino)azetidin-1-yl]-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969681
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-17,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969758
11-fluoro-24-(3-hydroxyazetidin-1-yl)-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969797
24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
CID 154969668
24-cyclopropyl-11-fluoro-21-(2-hydroxyethyl)-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969932
(2S)-23-(3-aminopropyl)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 154969982
24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 167383085
23-(3-aminopyrrolidin-1-yl)-20-ethyl-11-fluoro-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383069
24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969687

Frequently Asked Questions

What is the IUPAC name of 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The IUPAC name of 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one (CID 163491581) is 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one.
What is the SMILES notation for 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The canonical SMILES for 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is CN1CCNCCOc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(C4CCC4)cc1n3n2.
What is the InChIKey of 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
The InChIKey is CNCGWNUREDZLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-32-13-10-29-11-14-36-24-9-8-19(28)15-20(24)27(35)33-12-3-2-7-23(33)22-16-25-30-21(18-5-4-6-18)17-26(32)34(25)31-22/h8-9,15-18,23,29H,2-7,10-14H2,1H3.
What are the key properties of 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one?
24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one has a molecular weight of 492.60 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 24-cyclobutyl-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one is sourced from PubChem (CID 163491581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).